4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid

C28H36N2O6 — CID 6687302

IUPAC4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
SMILESC=CCN(C)C[C@@H]1O[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
InChIInChI=1S/C28H36N2O6/c1-4-15-30(3)17-24-19(2)27(22-9-7-21(18-31)8-10-22)36-28(35-24)23-11-5-20(6-12-23)16-29-25(32)13-14-26(33)34/h4-12,19,24,27-28,31H,1,13-18H2,2-3H3,(H,29,32)(H,33,34)/t19-,24+,27?,28+/m1/s1
InChIKeyMJYBAVHMFJNLJU-ADLSGFMQSA-N
MW496.60 g/mol
LogP3.57
Rot. Bonds12

About 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid

4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 6687302) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID6687302
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
SMILESC=CCN(C)C[C@@H]1O[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
InChIInChI=1S/C28H36N2O6/c1-4-15-30(3)17-24-19(2)27(22-9-7-21(18-31)8-10-22)36-28(35-24)23-11-5-20(6-12-23)16-29-25(32)13-14-26(33)34/h4-12,19,24,27-28,31H,1,13-18H2,2-3H3,(H,29,32)(H,33,34)/t19-,24+,27?,28+/m1/s1
InChIKeyMJYBAVHMFJNLJU-ADLSGFMQSA-N
XLogP3.57
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6687301
5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6681582
5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 4152924
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4520869
5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6681536
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 4174397
[(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6680115
6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 5163803
1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 3675640
N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 4080095
6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 4195044
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 5175379

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (CID 6687302) is 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is C=CCN(C)C[C@@H]1O[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)OC(c2ccc(CO)cc2)[C@@H]1C.
What is the InChIKey of 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is MJYBAVHMFJNLJU-ADLSGFMQSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-4-15-30(3)17-24-19(2)27(22-9-7-21(18-31)8-10-22)36-28(35-24)23-11-5-20(6-12-23)16-29-25(32)13-14-26(33)34/h4-12,19,24,27-28,31H,1,13-18H2,2-3H3,(H,29,32)(H,33,34)/t19-,24+,27?,28+/m1/s1.
What are the key properties of 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 496.60 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 6687302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).